Iranian Journal of Catalysis (IJC) One-Pot Strategic Synthesis of 1,3,5-Pyrazoline Derivatives using NiFe2O4.Cu(OH)2 Magnetic Nanocomposite as Heterogeneous Catalyst and their Theoretical Studies as Antifungal Agents Volume 14 (2024) Issue 2, June 2024 2024 05 10 One-Pot Strategic Synthesis of 1,3,5-Pyrazoline Derivatives using NiFe2O4.Cu(OH)2 Magnetic Nanocomposite as Heterogeneous Catalyst and their Theoretical Studies as Antifungal Agents 10.57647/j.ijc.2024.1402.10 EN Anjaneyulu Bendi Department of Chemistry, Presidency University, Rajanukunte, Itgalpura, Bangalore, 560064, Karnataka, India. 0000-0002-2538-507X Priyanka Yadav Department of Chemistry, Faculty of Science, SGT University, Chandu-Budhera, Gurugram -122505, Haryana, India. Aditi Tiwari Intertek India, Udyog Vihar, Phase I, Dundahera Village, Gurugram, Haryana- 122001, India. 0000-0002-1185-7419 Anirudh Singh Bhathiwal Intertek India, Udyog Vihar, Phase I, Dundahera Village, Gurugram, Haryana- 122001, India. 0009-0003-0742-4447 Mozhgan Afshari Department of Chemistry, Shoushtar Branch, Islamic Azad University, Shoushtar, Iran. 0000-0001-6633-5856 G. B. Dharma Rao Department of Chemistry, Kommuri Pratap Reddy Institute of Technology, Hyderabad-500088, India. 0000-0001-5584-5519 Journal Article 2024 05 10   Continued research on pyrazoline derivatives with excellent biological activities has encouraged us to design and synthesize 1,3,5-trisubstituted pyrazoline series introducing NiFe2O4.Cu(OH)2 magnetic nanocomposite as a heterogeneous catalyst by the combination of highly substituted aryl aldehydes, substituted acetophenones, and acetyl hydrazine hydrate under ultrasound irradiation at 50oC. The NiFe2O4.Cu(OH)2 magnetic nanocomposite materials are characterized by X-ray diffraction and Transmission electron microscopy. The characterized title compounds were studied for theoretical DFT studies using Spartan-14 software and molecular docking studies with Autodock Vina and Discovery Studio software to examine their antifungal activity efficiency against CaCYP51 (PDB ID-5EQB).   Highlights   ·         NiFe2O4.Cu(OH)2 nanocomposite was synthesized and characterized. ·         The synthesized nanocomposite was used as a powerful heterogeneous catalyst. ·         Synthesis of 1,3,5-trisubstituted pyrazoline derivatives was done using NiFe2O4.Cu(OH)2 catalyst under the irradiation of ultrasound ·         Recyclability of NiFe2O4.Cu(OH)2 catalyst was investigated. ·         The synthesized nanocomposite was studied for theoretical DFT studies.